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Molecular Dynamics Simulation of Water Near Nanostructured Hydrophobic Surfaces: Interfacial Energies
Author(s) -
Pal Sandeep,
Roccatano Danilo,
Weiss Horst,
Keller Harald,
MüllerPlathe Florian
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200500074
Subject(s) - planar , molecular dynamics , chemical physics , surface (topology) , surface energy , materials science , alkane , crystallography , chemistry , computational chemistry , hydrocarbon , geometry , organic chemistry , composite material , computer graphics (images) , mathematics , computer science
We present results from molecular dynamics simulations of water near structured hydrophobic surfaces. The surface structures reported herein are a planar alkane crystal as a reference and crystals with a hole and a protrusion of approximately 2.5 nm diameter and 0.5 nm depth or height. All indicators show that surface structuring increases the hydrophobicity: The water density is reduced near the structure elements, and the number of residual contacts between water and the surface decreases by about 40 % with respect to the planar surface. Thermodynamic integration shows that the interfacial energy of the structured surfaces is about 7 mJ m −2 higher for structured surfaces than for the planar surface. The hydrophobicity increases by a similar amount for the hole and the protrusion geometries compared to the planar surface.